Compound Detail
CHEMBL1790709
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1790709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXFOELVLPNGXIW-IBBLXCSCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
847.9
MW (Da)
-4.71
ALogP
15
HBA
13
HBD
354.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.47 | 7.47 | 33.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 1.6 | nM | 8.8 | Opioid receptor activity was evaluated using mouse vas deferens (MVD) assay | 10891118 |
| Delta-type opioid receptor | IC50 | = | 3.4 | nM | 8.47 | Binding affinity towards Opioid receptor delta 1 was evaluated | 10891118 |
| Mu-type opioid receptor | IC50 | = | 8.2 | nM | 8.09 | Binding affinity towards Opioid receptor mu 1 was evaluated | 10891118 |
| Unchecked | IC50 | = | 33.8 | nM | 7.47 | Opioid receptor activity was evaluated using guinea pig ileum (GPI) assay | 10891118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10891118 | 10.1021/jm000077y | Rattus norvegicus | 4 |
| 10891118 | 10.1021/jm000077y | Unchecked | 1 |
| 10891118 | 10.1021/jm000077y | Mus musculus | 1 |
| 10891118 | 10.1021/jm000077y | Mu-type opioid receptor | 1 |
| 10891118 | 10.1021/jm000077y | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine